D128-0586 Screening compound: N~1~-[3-(5-chloro-2-methoxyphenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]-3-methylbutanamide

D128-0586 Screening compound: N~1~-[3-(5-chloro-2-methoxyphenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]-3-methylbutanamide
D128-0586 Screening compound: N~1~-[3-(5-chloro-2-methoxyphenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]-3-methylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D128-0586
N~1~-[3-(5-chloro-2-methoxyphenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]-3-methylbutanamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

D128-0586

Molecular Formula

C17H21ClN2O4S2 (C17 H21 ClN2 O4 S2)

Compound Name

N~1~-[3-(5-chloro-2-methoxyphenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]-3-methylbutanamide

IUPAC name

N-[(2Z)-3-(5-chloro-2-methoxyphenyl)-55-dioxo-hexahydro-5lambda6-thieno[34-d][13]thiazol-2-ylidene]-3-methylbutanamide

SMILES

CC(C)CC(/N=C1\SC(CS(C2)(=O)=O)C2N1c(cc(cc1)Cl)c1OC)=O

InChI

InChI=1S/C17H21ClN2O4S2/c1-10(2)6-16(21)19-17-20(12-7-11(18)4-5-14(12)24-3)13-8-26(22,23)9-15(13)25-17/h4-5,7,10,13,15H,6,8-9H2,1-3H3

InChI Key

DQJKBNDJRJIZPP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14812263

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.95

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.603

Distribution Coefficient, logD

2.603

Water Solubility, LogSw

-3.15

Polar Surface Area

61.017

Acid Dissociation Constant (pKa)

16.24

Base Dissociation Constant (pKb)

-0.52

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.90

D128-0586 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D128-0586 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D128-0586?
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What is the minimum amount of D128-0586 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D128-0586
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D128-0586
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of D128-0586 available by request